2,6-difluoro-N-[3-[3-[2-(pyridin-3-ylamino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide

C28H18F2N8O — CID 44529068

About 2,6-difluoro-N-[3-[3-[2-(pyridin-3-ylamino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide

2,6-difluoro-N-[3-[3-[2-(pyridin-3-ylamino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide (PubChem CID 44529068) has the molecular formula C28H18F2N8O and a molecular weight of 520.50 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-[2-(pyridin-3-ylamino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[3-[3-[2-(pyridin-3-ylamino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide
• PubChem CID: 44529068
• Molecular Formula: C28H18F2N8O
• Molecular Weight: 520.50 g/mol
• Exact Mass: 520.16
• IUPAC Name: 2,6-difluoro-N-[3-[3-[2-(pyridin-3-ylamino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide
• SMILES: O=C(Nc1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccnc3)n2)c1)c1c(F)cccc1F
• InChI: InChI=1S/C28H18F2N8O/c29-20-8-2-9-21(30)24(20)27(39)34-18-6-1-5-17(15-18)26-25(23-10-4-13-33-38(23)37-26)22-11-14-32-28(36-22)35-19-7-3-12-31-16-19/h1-16H,(H,34,39)(H,32,35,36)
• InChIKey: UNLLDSOHQDJGOG-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 109.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.50
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[3-[2-(pyridin-3-ylamino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?

The IUPAC name of 2,6-difluoro-N-[3-[3-[2-(pyridin-3-ylamino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide (CID 44529068) is 2,6-difluoro-N-[3-[3-[2-(pyridin-3-ylamino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide.

What is the SMILES notation for 2,6-difluoro-N-[3-[3-[2-(pyridin-3-ylamino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?

The canonical SMILES for 2,6-difluoro-N-[3-[3-[2-(pyridin-3-ylamino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccnc3)n2)c1)c1c(F)cccc1F.

What is the InChIKey of 2,6-difluoro-N-[3-[3-[2-(pyridin-3-ylamino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?

The InChIKey is UNLLDSOHQDJGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F2N8O/c29-20-8-2-9-21(30)24(20)27(39)34-18-6-1-5-17(15-18)26-25(23-10-4-13-33-38(23)37-26)22-11-14-32-28(36-22)35-19-7-3-12-31-16-19/h1-16H,(H,34,39)(H,32,35,36).

What are the key properties of 2,6-difluoro-N-[3-[3-[2-(pyridin-3-ylamino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide?

2,6-difluoro-N-[3-[3-[2-(pyridin-3-ylamino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide has a molecular weight of 520.50 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[3-[3-[2-(pyridin-3-ylamino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 44529068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).